Main Programs Currently Available

A list follows of CCSL main programs currently used at ILL, and available in the Master File. They have been classified into the same groups as the subroutines in chapter 2. The existing programs reflect, rather strongly, the interests of the present author. Many of them have been written specially to deal with the reduction and evaluation of data obtained using the single crystal diffractometers at ILL. Appendix D describes these programs and how to use them in more detail. An alphabetically ordered index is also given.

More main programs are being added all the time. Although some of these are for applications specific to their authors, they may well help the new user tackle some related problem.

The user should should be able to obtain the totality of CCSL code (Library routines and main programs) in the form of FORTRAN source files. He may find it useful to work with printouts of these files, but should be cautious about printing out the whole Library, which is long.

Test Data

For most of the MAIN programs in general use, data are available against which a new compilation may be tested. They may be downloaded by anonymous ftp from ftp.ill.fr/public/diff/ccsl/testdata.tar. The files are arranged in sub-directories with the same name as that of the programs to which they refer. For each set of test data (eg xxx ) There is normally a crystal data file xxx.cry and perhaps an input data file xxx.ext (where ext may be a default extension expected by the program). There will always be a listing file pname_xxx.lis , where pname is the program name. There may be other output files named xxx.yyy and identifable from the extension yyy . For example the sflsq (structure factor least squares directory contains the files for structure factor refinement of LiCoPO4

lcp.cry

the crystal data file

lcp.sfe

the observations file containing the extinction constants (from EXTCAL)

sflsq_lcp.lis

the output listing

lcp.new

a crystal data file containing the refined parameters For each set of data there is a file _xxx (or simply r if there is only one test data set for the program) The program can be tested by running it so that it takes its input from the _xxx file eg with the command pname < _xxx .

There is an executable perl script "CCSLtests" in the CCS_PERL directory which will run all the tests specified in the file tes_list and report on the results. The _xxx response files for graphics programs may need to be modified to reflect local options.